4-methoxy-3-(propylcarbamothioylamino)benzoic acid

C12H16N2O3S — CID 100555293

IUPAC4-methoxy-3-(propylcarbamothioylamino)benzoic acid
SMILESCCCNC(=S)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H16N2O3S/c1-3-6-13-12(18)14-9-7-8(11(15)16)4-5-10(9)17-2/h4-5,7H,3,6H2,1-2H3,(H,15,16)(H2,13,14,18)
InChIKeyCELZRFSYLPFTKH-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.09
Rot. Bonds5

About 4-methoxy-3-(propylcarbamothioylamino)benzoic acid

4-methoxy-3-(propylcarbamothioylamino)benzoic acid (PubChem CID 100555293) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-methoxy-3-(propylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(propylcarbamothioylamino)benzoic acid
PubChem CID100555293
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-methoxy-3-(propylcarbamothioylamino)benzoic acid
SMILESCCCNC(=S)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H16N2O3S/c1-3-6-13-12(18)14-9-7-8(11(15)16)4-5-10(9)17-2/h4-5,7H,3,6H2,1-2H3,(H,15,16)(H2,13,14,18)
InChIKeyCELZRFSYLPFTKH-UHFFFAOYSA-N
XLogP2.09
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
1-(2-methoxy-5-methylphenyl)-3-propylthiourea
CID 8627484
3-acetamido-4-methoxy-N-propylbenzamide
CID 110764204
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28701519
4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid
CID 28686747
4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 63742611
4-methoxy-N,N-dimethyl-3-(propylcarbamoylamino)benzamide
CID 47325512
3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid
CID 107145552
3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 1328927
3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 29079757
1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
CID 8627468
3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid
CID 63744645

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(propylcarbamothioylamino)benzoic acid?
The IUPAC name of 4-methoxy-3-(propylcarbamothioylamino)benzoic acid (CID 100555293) is 4-methoxy-3-(propylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(propylcarbamothioylamino)benzoic acid?
The canonical SMILES for 4-methoxy-3-(propylcarbamothioylamino)benzoic acid is CCCNC(=S)Nc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 4-methoxy-3-(propylcarbamothioylamino)benzoic acid?
The InChIKey is CELZRFSYLPFTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-6-13-12(18)14-9-7-8(11(15)16)4-5-10(9)17-2/h4-5,7H,3,6H2,1-2H3,(H,15,16)(H2,13,14,18).
What are the key properties of 4-methoxy-3-(propylcarbamothioylamino)benzoic acid?
4-methoxy-3-(propylcarbamothioylamino)benzoic acid has a molecular weight of 268.34 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(propylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 100555293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).